| 120 |
|
} |
| 121 |
|
} |
| 122 |
|
|
| 123 |
< |
void Molecule::moveCOM(double* delta){ |
| 124 |
< |
double x, y, z; |
| 125 |
< |
int i; |
| 123 |
> |
void Molecule::moveCOM(double delta[3]){ |
| 124 |
> |
double aPos[3]; |
| 125 |
> |
int i, j; |
| 126 |
|
|
| 127 |
|
for(i=0; i<nAtoms; i++) { |
| 128 |
|
if(myAtoms[i] != NULL ) { |
| 129 |
+ |
|
| 130 |
+ |
myAtoms[i]->getPos( aPos ); |
| 131 |
+ |
|
| 132 |
+ |
for (j=0; j< 3; j++) |
| 133 |
+ |
aPos[j] += delta[j]; |
| 134 |
|
|
| 135 |
< |
x = myAtoms[i]->getX() + delta[0]; |
| 136 |
< |
y = myAtoms[i]->getY() + delta[1]; |
| 137 |
< |
z = myAtoms[i]->getZ() + delta[2]; |
| 135 |
> |
myAtoms[i]->setPos( aPos ); |
| 136 |
> |
} |
| 137 |
> |
} |
| 138 |
> |
} |
| 139 |
|
|
| 140 |
< |
myAtoms[i]->setX(x); |
| 141 |
< |
myAtoms[i]->setY(y); |
| 142 |
< |
myAtoms[i]->setZ(z); |
| 140 |
> |
void Molecule::getCOM( double COM[3] ) { |
| 141 |
> |
|
| 142 |
> |
double mass, mtot; |
| 143 |
> |
double aPos[3]; |
| 144 |
> |
int i, j; |
| 145 |
> |
|
| 146 |
> |
for (j=0; j<3; j++) |
| 147 |
> |
COM[j] = 0.0; |
| 148 |
> |
|
| 149 |
> |
mtot = 0.0; |
| 150 |
> |
|
| 151 |
> |
for (i=0; i < nAtoms; i++) { |
| 152 |
> |
if (myAtoms[i] != NULL) { |
| 153 |
> |
|
| 154 |
> |
mass = myAtoms[i]->getMass(); |
| 155 |
> |
mtot += mass; |
| 156 |
> |
|
| 157 |
> |
myAtoms[i]->getPos( aPos ); |
| 158 |
> |
|
| 159 |
> |
for( j = 0; j < 3; j++) |
| 160 |
> |
COM[j] += aPos[j] * mass; |
| 161 |
> |
|
| 162 |
|
} |
| 163 |
|
} |
| 164 |
+ |
|
| 165 |
+ |
for (j = 0; j < 3; j++) |
| 166 |
+ |
COM[j] /= mtot; |
| 167 |
|
} |
| 168 |
|
|
| 169 |
< |
double* Molecule::getCOM() { |
| 169 |
> |
double Molecule::getCOMvel( double COMvel[3] ) { |
| 170 |
|
|
| 171 |
|
double mass, mtot; |
| 172 |
< |
int i; |
| 172 |
> |
double aVel[3]; |
| 173 |
> |
int i, j; |
| 174 |
|
|
| 175 |
< |
COM[0] = 0.0; |
| 176 |
< |
COM[1] = 0.0; |
| 177 |
< |
COM[2] = 0.0; |
| 175 |
> |
|
| 176 |
> |
for (j=0; j<3; j++) |
| 177 |
> |
COMvel[j] = 0.0; |
| 178 |
> |
|
| 179 |
|
mtot = 0.0; |
| 180 |
|
|
| 181 |
|
for (i=0; i < nAtoms; i++) { |
| 183 |
|
|
| 184 |
|
mass = myAtoms[i]->getMass(); |
| 185 |
|
mtot += mass; |
| 156 |
– |
COM[0] += myAtoms[i]->getX() * mass; |
| 157 |
– |
COM[1] += myAtoms[i]->getY() * mass; |
| 158 |
– |
COM[2] += myAtoms[i]->getZ() * mass; |
| 186 |
|
|
| 187 |
+ |
myAtoms[i]->getVel(aVel); |
| 188 |
+ |
|
| 189 |
+ |
for (j=0; j<3; j++) |
| 190 |
+ |
COMvel[j] += aVel[j]*mass; |
| 191 |
+ |
|
| 192 |
|
} |
| 193 |
|
} |
| 194 |
|
|
| 195 |
< |
COM[0] /= mtot; |
| 196 |
< |
COM[1] /= mtot; |
| 165 |
< |
COM[2] /= mtot; |
| 195 |
> |
for (j=0; j<3; j++) |
| 196 |
> |
COMvel[j] /= mtot; |
| 197 |
|
|
| 198 |
< |
return COM; |
| 198 |
> |
return mtot; |
| 199 |
> |
|
| 200 |
|
} |
